. Author manuscript; available in PMC: 2008 Sep 12.

Published in final edited form as: J Am Chem Soc. 2007 Apr 6;129(17):5710–5718. doi: 10.1021/ja070025z

Table 2.

Results from modeling electronic spectra of TO and fluorinated analogues.

	Experimental λ_max (nm)		Calculated λ_max(abs) (nm)		λ_max(Fl) (nm)	INDO Ground State (eV)

Dye	Abs ^a	Fl ^b	SAM1 ^c	INDO ^d	INDO ^e	HOMO ^f	LUMO ^g	Δ ^h
TO	511	528	476.0	476.5	489.0	-10.30	-4.47	5.83
TO-1F	509	529	476.1	471.4	483.3	-10.44	-4.57	5.87
TO-p2F	496	525	472.2	468.3	479.5	-10.51	-4.60	5.91
TO-4F	492	523	473.2	463.0	475.7	-10.72	-4.79	5.93
TO-CF₃	527	549	479.1	482.5	496.4	-10.47	-4.69	5.78

^(a)

Experimental absorption maximum in DNA

^(b)

Experimental emission maximum in DNA

^(c)

Excitation energy from SAM1 for ground state optimized structure

^(d)

Excitation energy from direct INDO/SCI for SAM1 ground state optimized structure

^(e)

Excitation energy from direct INDO/SCI for SAM1 excited state optimized planar structure

^(f)

INDO HOMO energy for SAM1 ground state optimized structure

^(g)

INDO LUMO energy for SAM1 ground state optimized structure

^(h)

HOMO-LUMO splitting from INDO for ground state optimized structure.